1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid

C10H5F2NO4 — CID 141040716

IUPAC1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid
SMILESO=C1C(=O)C(C(=O)O)N(F)c2cccc(F)c21
InChIInChI=1S/C10H5F2NO4/c11-4-2-1-3-5-6(4)8(14)9(15)7(10(16)17)13(5)12/h1-3,7H,(H,16,17)
InChIKeyHRLZLHWOYNFSGF-UHFFFAOYSA-N
MW241.15 g/mol
LogP0.74
Rot. Bonds1

About 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid

1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid (PubChem CID 141040716) has the molecular formula C10H5F2NO4 and a molecular weight of 241.15 g/mol. Its IUPAC name is 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid
PubChem CID141040716
Molecular FormulaC10H5F2NO4
Molecular Weight241.15 g/mol
Exact Mass241.02
IUPAC Name1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid
SMILESO=C1C(=O)C(C(=O)O)N(F)c2cccc(F)c21
InChIInChI=1S/C10H5F2NO4/c11-4-2-1-3-5-6(4)8(14)9(15)7(10(16)17)13(5)12/h1-3,7H,(H,16,17)
InChIKeyHRLZLHWOYNFSGF-UHFFFAOYSA-N
XLogP0.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.15
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrochloride
CID 141040715
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CID 73294017
3-fluoro-2-piperidin-1-ylbenzoic acid
CID 62649816
3-(2-fluoro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117439962
2-(2,6-difluorophenyl)-1,3-difluorobenzene
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trans-(1R,2R)-2-(2,6-difluorophenyl)cyclopropane-1-carboxylic acid
CID 93299333
2-(4-cyclopropylpiperazin-1-yl)-3-fluorobenzoic acid
CID 55101340
1,8-difluoroanthracene-9,10-dione
CID 10911747
2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetic acid
CID 130161137
6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid
CID 171127167
1-(2-fluorophenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 117021760
1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691423

Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid (CID 141040716) is 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid is O=C1C(=O)C(C(=O)O)N(F)c2cccc(F)c21.
What is the InChIKey of 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid?
The InChIKey is HRLZLHWOYNFSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F2NO4/c11-4-2-1-3-5-6(4)8(14)9(15)7(10(16)17)13(5)12/h1-3,7H,(H,16,17).
What are the key properties of 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid?
1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid has a molecular weight of 241.15 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 141040716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).